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    Technical details about CAS 38861-78-8, learn more about the structure, uses, toxicity, action, side effects and more

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    CAS 38861-78-8

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 38861-78-8, 4-isobutylacetophenone, 1-(4-isobutylphenyl)ethanone, P-iso-butylacetophenone, 1-[4-(2-methylpropyl)phenyl]ethanone, P-isobutylacetophenone
    Molecular Formula
    C12H16O
    Molecular Weight
    176.25  g/mol
    InChI Key
    KEAGRYYGYWZVPC-UHFFFAOYSA-N
    FDA UNII
    AML715RD20
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-[4-(2-methylpropyl)phenyl]ethanone
    2.1.2 InChI
    InChI=1S/C12H16O/c1-9(2)8-11-4-6-12(7-5-11)10(3)13/h4-7,9H,8H2,1-3H3
    2.1.3 InChI Key
    KEAGRYYGYWZVPC-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C)CC1=CC=C(C=C1)C(=O)C
    2.2 Other Identifiers
    2.2.1 UNII
    AML715RD20
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 4-isobutylacetophenone

    2.3.2 Depositor-Supplied Synonyms

    1. 38861-78-8

    2. 4-isobutylacetophenone

    3. 1-(4-isobutylphenyl)ethanone

    4. P-iso-butylacetophenone

    5. 1-[4-(2-methylpropyl)phenyl]ethanone

    6. P-isobutylacetophenone

    7. Ethanone, 1-[4-(2-methylpropyl)phenyl]-

    8. 1-[4-(2-methylpropyl)phenyl]ethan-1-one

    9. 4'-(2-methylpropyl)acetophenone

    10. Acetophenone, 4-isobutyl-

    11. Mfcd00027393

    12. Ibuprofen Related Compound C

    13. Ethanone, 1-(4-(2-methylpropyl)phenyl)-

    14. Aml715rd20

    15. Nsc-173015

    16. 1-(4-isobutylphenyl)ethan-1-one

    17. 1-(4-(2-methylpropyl)phenyl)ethan-1-one

    18. 1-(4-(2-methylpropyl)phenyl)ethanone

    19. 1-acetyl-4-isobutylbenzene

    20. Unii-aml715rd20

    21. Einecs 254-159-8

    22. Ibuprofen Impurity E

    23. Nsc 173015

    24. 4-iso-butylacetophenone

    25. P-acetylisobutylbenzene

    26. Schembl585471

    27. Dtxsid6068147

    28. 1-(4-isobutyl-phenyl)-ethanone

    29. 1-(4-isobutylphenyl)ethanone #

    30. 4\'-(2-methylpropyl)acetophenone

    31. Str06927

    32. Zinc1697860

    33. Nsc173015

    34. Stl194156

    35. P-isobutylphenyl Methyl Ketone

    36. Akos000120632

    37. 4-(2-methylpropyl)acetophenone

    38. Ps-4197

    39. Ibuprofen Impurity E [ep Impurity]

    40. Db-018599

    41. I0417

    42. En300-20906

    43. Ibuprofen Related Compound C [usp-rs]

    44. W-109224

    45. Q27274010

    46. F0001-1102

    47. Z104484764

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 176.25 g/mol
    Molecular Formula C12H16O
    XLogP33.3
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count1
    Rotatable Bond Count3
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area17.1
    Heavy Atom Count13
    Formal Charge0
    Complexity164
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1